MMsINC Database Search


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MMsINC code: MMs00910611

Type: Neutral
Formula: C₂₄H₂₅ClN₂O₄S

SMILES:

Clc1ccc(cc1)CCNC(=O)CN(S(=O)(=O)c1ccc(cc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C24H25ClN2O4S/c1-18-3-13-23(14-4-18)32(29,30)27(21-9-11-22(31-2)12-10-21)17-24(28)26-16-15-19-5-7-20(25)8-6-19/h3-14H,15-17H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.132 kcal/mol

Physical Properties
Molecular Weight: 472.993 g/mol	logS: -6.38283	SlogP: 4.21119	Reactive groups: 0

Topological Properties
Globularity: 0.0602751	Sterimol/B1: 2.30407	Sterimol/B2: 2.6166	Sterimol/B3: 5.42658
Sterimol/B4: 12.1224	Sterimol/L: 20.979

Surface and Volume Properties
Accessible surface: 771.956	Positive charged surface: 442.151	Negative charged surface: 329.805	Volume: 431.875
Hydrophobic surface: 678.995	Hydrophilic surface: 92.961

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.